N-(2-ethoxyethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 463384
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H19N3O4S/c1-3-22-7-6-18-17(21)14-9-24-16(20-14)10-23-12-4-5-15-13(8-12)19-11(2)25-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: AQIKTYFTCQJNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-(2-ethoxyethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.51
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.79

JChem

• Molar Refractivity: 92.0768 cm^3
• Polarizability: 36.413616 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.188336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5852263
• LogD (pH = 7.4): 1.588349
• Log P: 1.5883954